Showing results (1-10 of 35) with videos related to

Sort By:
Pageof 4
Journal of Molecular Modeling|September 6, 2022
Infrared intensities of : a true challenge for DFT methodsWagner E Richter, Leonardo J Duarte
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|January 27, 2022
Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortionsWagner E Richter, Leonardo J Duarte, Roy E Bruns
The Journal of Physical Chemistry. A|April 3, 2023
Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) MoleculesLeonardo J Duarte, Wagner E Richter, Roy E Bruns
Journal of Chemical Information and Modeling|July 29, 2021
Are "GAPT Charges" Really Just Charges?Wagner E Richter, Leonardo J Duarte, Roy E Bruns
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|January 15, 2021
Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrationsWagner E Richter, Leonardo J Duarte, Roy E Bruns
The Journal of Physical Chemistry. A|October 3, 2017
Quantum Theory of Atoms in Molecules Charge-Charge Transfer-Dipolar Polarization Classification of Infrared IntensitiesLeonardo J Duarte, Wagner E Richter, Arnaldo F Silva, et al.
The Journal of Physical Chemistry. A|July 6, 2019
Infrared Intensification and Hydrogen Bond Stabilization: Beyond Point ChargesLeonardo J Duarte, Arnaldo F Silva, Wagner E Richter, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|January 21, 2020
Quantum chemical intensity determinations of overlapped gas phase infrared bandsLeonardo J Duarte, Wagner E Richter, Arnaldo F Silva, et al.
Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 21, 2018
FTIR and dispersive gas phase fundamental infrared intensities of the fluorochloromethanes: Comparison with QCISD/cc-pVTZ resultsLeonardo J Duarte, Arnaldo F Silva, Wagner E Richter, et al.
The Journal of Physical Chemistry. A|April 13, 2021
AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic LevelWagner E Richter, Leonardo J Duarte, Luciano N Vidal, et al.
Pageof 4